(1R,9S)-6-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride

C23H36Cl2N4O2 — CID 172913159

IUPAC(1R,9S)-6-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC1(CN2CCCC2)CCCCC1)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C23H34N4O2.2ClH/c28-21(25-23(8-2-1-3-9-23)16-26-10-4-5-11-26)19-6-7-20-18-12-17(13-24-14-18)15-27(20)22(19)29;;/h6-7,17-18,24H,1-5,8-16H2,(H,25,28);2*1H/t17-,18+;;/m0../s1
InChIKeyYJURUHPKQVLGTD-OAMYOWMRSA-N
MW471.47 g/mol
LogP2.93
Rot. Bonds4

About (1R,9S)-6-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride

(1R,9S)-6-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride (PubChem CID 172913159) has the molecular formula C23H36Cl2N4O2 and a molecular weight of 471.47 g/mol. Its IUPAC name is (1R,9S)-6-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(1R,9S)-6-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
PubChem CID172913159
Molecular FormulaC23H36Cl2N4O2
Molecular Weight471.47 g/mol
Exact Mass470.22
IUPAC Name(1R,9S)-6-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC1(CN2CCCC2)CCCCC1)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C23H34N4O2.2ClH/c28-21(25-23(8-2-1-3-9-23)16-26-10-4-5-11-26)19-6-7-20-18-12-17(13-24-14-18)15-27(20)22(19)29;;/h6-7,17-18,24H,1-5,8-16H2,(H,25,28);2*1H/t17-,18+;;/m0../s1
InChIKeyYJURUHPKQVLGTD-OAMYOWMRSA-N
XLogP2.93
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-6-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride with MolForge

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Related Compounds

(1R,9S)-6-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172658730
(1R,9S)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
CID 172912317
(1R,9S)-N-[1-(oxan-4-yl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
CID 172910457
(1R,9S)-5-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172669005
(1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
CID 172912455
(1R,9S)-6-oxo-N-(3-phenylmethoxycyclobutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172670476
(1R,9S)-N-cyclopentyl-6-oxo-N-(2-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
CID 172911149
(1R,9S)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172896304
(1R,9S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172660617
(1R,9S)-5-[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172910490
(1R,9S)-6-oxo-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172655924
(1R,9S)-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
CID 172912288

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-6-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride?
The IUPAC name of (1R,9S)-6-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride (CID 172913159) is (1R,9S)-6-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride.
What is the SMILES notation for (1R,9S)-6-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride?
The canonical SMILES for (1R,9S)-6-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride is Cl.Cl.O=C(NC1(CN2CCCC2)CCCCC1)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1R,9S)-6-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride?
The InChIKey is YJURUHPKQVLGTD-OAMYOWMRSA-N. The full InChI is InChI=1S/C23H34N4O2.2ClH/c28-21(25-23(8-2-1-3-9-23)16-26-10-4-5-11-26)19-6-7-20-18-12-17(13-24-14-18)15-27(20)22(19)29;;/h6-7,17-18,24H,1-5,8-16H2,(H,25,28);2*1H/t17-,18+;;/m0../s1.
What are the key properties of (1R,9S)-6-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride?
(1R,9S)-6-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride has a molecular weight of 471.47 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-6-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride is sourced from PubChem (CID 172913159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).